N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine

C15H18BrNS2 — CID 66349053

IUPACN-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCc2sccc2Br)c1
InChIInChI=1S/C15H18BrNS2/c1-11(2)17-9-12-4-3-5-13(8-12)19-10-15-14(16)6-7-18-15/h3-8,11,17H,9-10H2,1-2H3
InChIKeyIQLAGONSSPJRGV-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.30
Rot. Bonds6

About N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine

N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 66349053) has the molecular formula C15H18BrNS2 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
PubChem CID66349053
Molecular FormulaC15H18BrNS2
Molecular Weight356.35 g/mol
Exact Mass355.01
IUPAC NameN-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCc2sccc2Br)c1
InChIInChI=1S/C15H18BrNS2/c1-11(2)17-9-12-4-3-5-13(8-12)19-10-15-14(16)6-7-18-15/h3-8,11,17H,9-10H2,1-2H3
InChIKeyIQLAGONSSPJRGV-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66348477
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene
CID 63458411
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696
N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349645
N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347106
N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 102861663
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490
N-[[3-(2-cyclopropylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347703

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine (CID 66349053) is N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(SCc2sccc2Br)c1.
What is the InChIKey of N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is IQLAGONSSPJRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNS2/c1-11(2)17-9-12-4-3-5-13(8-12)19-10-15-14(16)6-7-18-15/h3-8,11,17H,9-10H2,1-2H3.
What are the key properties of N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 356.35 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66349053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).